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First-principles study of vacancy ordered structures, mechanical properties and electronic properties of ternary Hf-C-N systemстатья
Информация о цитировании статьи получена из
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Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 4 марта 2022 г.
- Авторы: Peng Jun-Hui, Tikhonov Evgenii
- Журнал: Acta Physica Sinica
- Том: 70
- Номер: 21
- Год издания: 2021
- Издательство: Kexue Chubaneshe/Science Press
- Местоположение издательства: China
- Первая страница: 216101
- DOI: 10.7498/aps.70.20210244
- Аннотация: The thermal-mechanical properties of transition metal carbonitrides can be affected by the concentration and ordering of vacancies besides the C/N atomic ratio. However, there are few reports on the vacancy ordered structure of ternary transition metal carbonitrides. In the present paper, the first-principles method is used to study the vacancy ordered structures, mechanical properties, electronic properties and the effect of vacancies on the ternary Hf-C-N system. Firstly, the crystal structures of Hf-C-N system is examined by the first-principles and evolutionary algorithms implemented in USPEX under ambient pressure, and eight thermodynamical stable vacancy ordered structures are found, each of which has a rock-salt structure, and is also dynamical and mechanical stable, which are verified by the calculations of their phonon dispersion curves and elastic constants. The vacancies are occupied at the [Hf6] octahedral interstices, which replace the positions of non-metal atoms. Their crystallographic data such as space group, lattice constants are also predicted. To the best of our knowledge, there is no report on the Hf-C-N vacancy ordered structures and these structures investigated here in this work are all found for the first time. Then their mechanical properties are calculated. The Hf-C-N vacancy ordered structures all have very high bulk, shear and elastic modulus and hardness. It is found that except for C∶N = 1∶4, for the Hf-C-N system with the same C/N ratio the moduli, Vickers hardness values, and Pugh’s ratios decrease with the increase of the concentration of vacancy. However, the Vickers hardness of Hf6CN4 (the concentration of vacancy is equal to 1/6) is higher than that of Hf5CN4 (no vacancy), that is so-called vacancy hardening. Finally, the electronic density of states and the crystal orbital Hamilton populations are calculated. The chemical bonding of Hf-C-N vacancy ordered structure is analyzed, which is a mixture of covalence and metallic and is similar to that of binary transition metal carbides and nitrides. With the increase of the concentration of vacancy, the total bond strength decreases, and then the modulus decreases for Hf-C-N compound.
- Добавил в систему: Тихонов Евгений Васильевич